Mrv1920 03062017472D 26 27 0 0 0 0 999 V2000 0.0000 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -10.7250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 -9.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9697 -9.9000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > Z1983124190 > C16H18F3NO5S > 393.3780296 > 0.0 > 0.0 > 0.0 > -3.687 > 1.921 > 6.0 > 91.75 > 5.0 > 1.0 > 91.32 > Screening: Advanced > 8 mg $$$$ Mrv1920 03062017472D 25 27 0 0 0 0 999 V2000 4.8599 -4.4534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -5.6909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2888 -4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0033 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 -4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 -3.6284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1467 -4.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 -4.8659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8611 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1467 -6.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 -5.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5756 -6.1034 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1631 -6.8179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9881 -5.3889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2901 -6.5159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0046 -6.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7190 -6.5159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7190 -7.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5159 -7.1274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7294 -7.9242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9326 -8.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0046 -7.7534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2901 -7.3409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 M END > Z2007216410 > C17H21NO6S > 367.41674 > 0.0 > 0.0 > 0.0 > -2.763 > 0.252 > 5.0 > 100.98 > 6.0 > 1.0 > 100.0 > Z3488531520, > Screening: Advanced > 9 mg $$$$ Mrv1920 03062017472D 30 32 0 0 0 0 999 V2000 0.0000 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -10.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -9.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -12.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 23 30 4 0 0 0 0 M END > Z1359463303 > C21H21F2NO5S > 437.4569464 > 0.0 > 0.0 > 0.0 > -4.193 > 3.402 > 6.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 21 mg $$$$ Mrv1920 03062017472D 22 23 0 0 0 0 999 V2000 0.0000 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > Z1682133644 > C14H17NO5S2 > 343.41848 > 0.0 > 0.0 > 0.0 > -2.894 > 1.266 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 22 mg $$$$ Mrv1920 03062017472D 30 32 0 0 0 0 999 V2000 0.0000 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -10.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -9.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -12.7875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -13.6125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 1 0 0 0 0 26 28 4 0 0 0 0 28 29 1 0 0 0 0 28 30 4 0 0 0 0 23 30 4 0 0 0 0 M END > Z1134926658 > C20H20F2N2O5S > 438.4450064 > 0.0 > 0.0 > 0.0 > -4.462 > 3.026 > 5.0 > 103.78 > 5.0 > 2.0 > 94.84 > Screening: Advanced > 23 mg $$$$ Mrv1920 03062017472D 26 28 0 0 0 0 999 V2000 2.2022 -6.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -7.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -7.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6311 -6.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -7.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -6.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -5.8784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -7.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -6.7034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 -7.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 -7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -8.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7745 -7.9409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9179 -8.3534 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -9.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3304 -7.6390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -8.7659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3469 -8.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 -8.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0613 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8150 -9.2554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3671 -9.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9546 -10.5829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1476 -10.4114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3469 -10.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 -9.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 17 26 1 0 0 0 0 M END > Z1682210759 > C19H25NO5S > 379.4705 > 0.0 > 0.0 > 0.0 > -3.867 > 3.21 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 33 mg $$$$ Mrv1920 03062017472D 21 22 0 0 0 0 999 V2000 0.0000 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.1250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -4.8395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -3.4105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -4.5375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 -4.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7359 -4.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 -5.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -5.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 M END > Z1682077208 > C14H17NO5S > 311.35348 > 0.0 > 0.0 > 0.0 > -2.159 > 1.219 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Z2798662716, > Screening: Advanced > 1 mg $$$$ Mrv1920 03062017472D 28 30 0 0 0 0 999 V2000 0.0000 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -10.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -9.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > Z1359449148 > C21H23NO5S > 401.47602 > 0.0 > 0.0 > 0.0 > -3.692 > 3.186 > 6.0 > 91.75 > 5.0 > 1.0 > 98.9 > Screening: Advanced > 41 mg $$$$ Mrv1920 03062017472D 27 29 0 0 0 0 999 V2000 0.0000 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3273 -8.7394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8794 -9.3525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4669 -10.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -9.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 23 27 1 0 0 0 0 M END > Z1682136602 > C19H26N2O5S > 394.48514 > 0.0 > 0.0 > 0.0 > -2.259 > -1.083 > 6.0 > 94.99 > 6.0 > 1.0 > 100.0 > Screening: Advanced > 26 mg $$$$ Mrv1920 03062017472D 23 24 0 0 0 0 999 V2000 -1.2806 -5.9014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5662 -7.1389 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -5.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -5.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -5.0764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -5.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -6.3139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7207 -7.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0062 -7.5514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2917 -7.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -7.5514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -8.2659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -6.8369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 -7.9639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8312 -7.4992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 -7.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 -8.5103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -9.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -9.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -8.7866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 17 23 1 0 0 0 0 M END > Z1682073975 > C16H21NO5S > 339.40664 > 0.0 > 0.0 > 0.0 > -2.705 > 2.337 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 29 mg $$$$ Mrv1920 03062017472D 28 30 0 0 0 0 999 V2000 0.0000 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -10.6145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -9.1855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -12.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 4 0 0 0 0 26 27 4 0 0 0 0 27 28 4 0 0 0 0 23 28 4 0 0 0 0 M END > Z1869543922 > C20H22N2O5S > 402.46408 > 0.0 > 0.0 > 0.0 > -2.55 > 1.689 > 6.0 > 104.64 > 6.0 > 1.0 > 0.0 > Screening: Advanced > 0 mg $$$$ Mrv1920 03062017472D 25 27 0 0 0 0 999 V2000 0.0000 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -9.7895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 25 1 0 0 0 0 M END > Z2790169956 > C18H23NO5S > 365.44392 > 0.0 > 0.0 > 0.0 > -3.66 > 2.651 > 6.0 > 91.75 > 5.0 > 1.0 > 90.96 > Screening: Advanced > 42 mg $$$$ Mrv1920 03062017472D 30 32 0 0 0 0 999 V2000 -7.1447 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7309 0.5230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5559 1.9520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 4 0 0 0 0 4 5 4 0 0 0 0 5 6 4 0 0 0 0 6 7 4 0 0 0 0 7 8 4 0 0 0 0 3 8 4 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 9 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 4 0 0 0 0 19 20 4 0 0 0 0 20 21 4 0 0 0 0 21 22 4 0 0 0 0 22 23 4 0 0 0 0 18 23 4 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 M END > Z1682223747 > C22H25NO6S > 431.502 > 0.0 > 0.0 > 0.0 > -3.658 > 3.105 > 7.0 > 100.98 > 6.0 > 1.0 > 94.46 > Screening: Advanced > 7 mg $$$$ Mrv1920 03062017472D 28 30 0 0 0 0 999 V2000 3.4280 -6.4254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -7.6629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -6.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -6.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2859 -5.6004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -6.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 -6.8379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4293 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7149 -8.0754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -7.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1438 -8.0754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7313 -8.7899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5563 -7.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 -8.4879 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6120 -8.1524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1640 -8.7655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7515 -9.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9445 -9.3084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0871 -10.2336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9075 -10.3199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2431 -11.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7582 -11.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0937 -12.4947 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.9377 -11.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6021 -10.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 4 0 0 0 0 23 24 4 0 0 0 0 24 25 4 0 0 0 0 25 26 1 0 0 0 0 25 27 4 0 0 0 0 27 28 4 0 0 0 0 22 28 4 0 0 0 0 M END > Z1956968073 > C20H20FNO5S > 405.4399032 > 0.0 > 0.0 > 0.0 > -4.042 > 2.92 > 6.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 50 mg $$$$ Mrv1920 03062017472D 24 25 0 0 0 0 999 V2000 -1.2735 0.6654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.3470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 2.0615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 2.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 3.0726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5502 2.6079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 1.7852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 1.2241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2647 3.0204 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 2.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 3.7349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 3.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 3.4329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 3.0204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 5.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 4.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 4.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9804 4.6704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 3.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 2 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 4 0 0 0 0 13 14 4 0 0 0 0 14 15 4 0 0 0 0 15 16 4 0 0 0 0 16 17 4 0 0 0 0 12 17 4 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 M END > Z2788066918 > C16H22N2O5S > 354.42128 > 0.0 > 0.0 > 0.0 > -1.54 > -1.263 > 5.0 > 94.99 > 6.0 > 1.0 > 98.52 > Screening: Advanced > 28 mg $$$$ Mrv1920 03062017472D 22 23 0 0 0 0 999 V2000 0.0000 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -8.1395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -6.7105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 M END > Z2789362546 > C15H19NO5S > 325.38006 > 0.0 > 0.0 > 0.0 > -2.459 > 1.778 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 20 mg $$$$ Mrv1920 03062017472D 25 27 0 0 0 0 999 V2000 5.6143 3.7954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 2.5579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 4.6204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9011 3.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6156 3.3829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6156 2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9011 2.1454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1866 2.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3300 2.1454 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.9175 1.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7425 2.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 1.7329 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7261 2.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5145 1.9545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8159 1.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4034 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1467 0.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4650 -0.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5876 0.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9828 0.9102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 4 0 0 0 0 9 10 4 0 0 0 0 10 11 4 0 0 0 0 11 12 4 0 0 0 0 12 13 4 0 0 0 0 8 13 4 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 17 25 1 0 0 0 0 M END > Z3569784229 > C18H23NO5S > 365.44392 > 0.0 > 0.0 > 0.0 > -3.146 > 2.651 > 5.0 > 91.75 > 5.0 > 1.0 > 100.0 > Screening: Advanced > 43 mg $$$$